(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid

C18H20N2O5 — CID 829507

IUPAC(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-3-11(2)15(18(23)24)20-16(21)12-7-4-5-8-13(12)19-17(22)14-9-6-10-25-14/h4-11,15H,3H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,15+/m0/s1
InChIKeyNMVOTSMEGVSCEK-XHDPSFHLSA-N
MW344.37 g/mol
LogP2.76
Rot. Bonds7

About (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid

(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 829507) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid
PubChem CID829507
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C18H20N2O5/c1-3-11(2)15(18(23)24)20-16(21)12-7-4-5-8-13(12)19-17(22)14-9-6-10-25-14/h4-11,15H,3H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,15+/m0/s1
InChIKeyNMVOTSMEGVSCEK-XHDPSFHLSA-N
XLogP2.76
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7033926
(2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7035399
2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylbutanoate
CID 4158153
(2R)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanoate
CID 7430265
2-[[2-(furan-2-carbonylamino)benzoyl]amino]propanoate
CID 3487490
N-[2-[(propanoylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 126003002
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 7482305
N-[2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 7612713
2-benzamido-N-[1-(2-benzoylhydrazinyl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 3455596
N-[2-[(2R)-butan-2-yl]phenyl]furan-2-carboxamide
CID 959679
N-[2-[[1-(cyclohexylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 2930202
N-[2-[[(2R)-1-[2-(4-methoxybenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 40836631

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid (CID 829507) is (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is NMVOTSMEGVSCEK-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-11(2)15(18(23)24)20-16(21)12-7-4-5-8-13(12)19-17(22)14-9-6-10-25-14/h4-11,15H,3H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,15+/m0/s1.
What are the key properties of (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid?
(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 829507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).